5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole

C20H18ClF2N5O — CID 58243891

IUPAC5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole
SMILESCCn1c(-c2ccc3[nH]ncc3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C20H18ClF2N5O/c1-4-28-18(11-5-6-16-12(7-11)10-24-25-16)26-27-19(28)20(2,3)29-17-14(22)8-13(21)9-15(17)23/h5-10H,4H2,1-3H3,(H,24,25)
InChIKeyVOUVYPNMEPIACA-UHFFFAOYSA-N
MW417.85 g/mol
LogP5.09
Rot. Bonds5

About 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole (PubChem CID 58243891) has the molecular formula C20H18ClF2N5O and a molecular weight of 417.85 g/mol. Its IUPAC name is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole.

Molecular Properties

Compound Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole
PubChem CID58243891
Molecular FormulaC20H18ClF2N5O
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole
SMILESCCn1c(-c2ccc3[nH]ncc3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C20H18ClF2N5O/c1-4-28-18(11-5-6-16-12(7-11)10-24-25-16)26-27-19(28)20(2,3)29-17-14(22)8-13(21)9-15(17)23/h5-10H,4H2,1-3H3,(H,24,25)
InChIKeyVOUVYPNMEPIACA-UHFFFAOYSA-N
XLogP5.09
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.85
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole?
The IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole (CID 58243891) is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole.
What is the SMILES notation for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole?
The canonical SMILES for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole is CCn1c(-c2ccc3[nH]ncc3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole?
The InChIKey is VOUVYPNMEPIACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5O/c1-4-28-18(11-5-6-16-12(7-11)10-24-25-16)26-27-19(28)20(2,3)29-17-14(22)8-13(21)9-15(17)23/h5-10H,4H2,1-3H3,(H,24,25).
What are the key properties of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole?
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole has a molecular weight of 417.85 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole is sourced from PubChem (CID 58243891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).